N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide

C18H21NO5S — CID 1288666

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
SMILESCCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)cc1C
InChIInChI=1S/C18H21NO5S/c1-4-22-16-9-18(13(3)7-12(16)2)25(20,21)19-10-14-5-6-15-17(8-14)24-11-23-15/h5-9,19H,4,10-11H2,1-3H3
InChIKeyUOBVKGSGJOYEBR-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.91
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide (PubChem CID 1288666) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
PubChem CID1288666
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
SMILESCCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)cc1C
InChIInChI=1S/C18H21NO5S/c1-4-22-16-9-18(13(3)7-12(16)2)25(20,21)19-10-14-5-6-15-17(8-14)24-11-23-15/h5-9,19H,4,10-11H2,1-3H3
InChIKeyUOBVKGSGJOYEBR-UHFFFAOYSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide
CID 778415
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide
CID 801406
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide
CID 890073
Benzene-1,4-disulfonic acid 1-[(benzo[1,3]dioxol-5-ylmethyl)-amide] 4-dimethylamide
CID 1168549

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide (CID 1288666) is N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide is CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide?
The InChIKey is UOBVKGSGJOYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-4-22-16-9-18(13(3)7-12(16)2)25(20,21)19-10-14-5-6-15-17(8-14)24-11-23-15/h5-9,19H,4,10-11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1288666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).